6-phenyl-2-azaspiro[3.3]hept-6-ene;2,2,2-trifluoroacetic acid

C14H14F3NO2 — CID 146220544

IUPAC6-phenyl-2-azaspiro[3.3]hept-6-ene;2,2,2-trifluoroacetic acid
SMILESC1=C(c2ccccc2)CC12CNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C12H13N.C2HF3O2/c1-2-4-10(5-3-1)11-6-12(7-11)8-13-9-12;3-2(4,5)1(6)7/h1-6,13H,7-9H2;(H,6,7)
InChIKeyFXEPMCVZPJUYRX-UHFFFAOYSA-N
MW285.26 g/mol
LogP2.70
Rot. Bonds1

About 6-phenyl-2-azaspiro[3.3]hept-6-ene;2,2,2-trifluoroacetic acid

6-phenyl-2-azaspiro[3.3]hept-6-ene;2,2,2-trifluoroacetic acid (PubChem CID 146220544) has the molecular formula C14H14F3NO2 and a molecular weight of 285.26 g/mol. Its IUPAC name is 6-phenyl-2-azaspiro[3.3]hept-6-ene;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-phenyl-2-azaspiro[3.3]hept-6-ene;2,2,2-trifluoroacetic acid
PubChem CID146220544
Molecular FormulaC14H14F3NO2
Molecular Weight285.26 g/mol
Exact Mass285.10
IUPAC Name6-phenyl-2-azaspiro[3.3]hept-6-ene;2,2,2-trifluoroacetic acid
SMILESC1=C(c2ccccc2)CC12CNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C12H13N.C2HF3O2/c1-2-4-10(5-3-1)11-6-12(7-11)8-13-9-12;3-2(4,5)1(6)7/h1-6,13H,7-9H2;(H,6,7)
InChIKeyFXEPMCVZPJUYRX-UHFFFAOYSA-N
XLogP2.70
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-2-azaspiro[3.3]hept-6-ene;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-phenyl-2-azaspiro[3.3]hept-6-ene;2,2,2-trifluoroacetic acid (CID 146220544) is 6-phenyl-2-azaspiro[3.3]hept-6-ene;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-phenyl-2-azaspiro[3.3]hept-6-ene;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-phenyl-2-azaspiro[3.3]hept-6-ene;2,2,2-trifluoroacetic acid is C1=C(c2ccccc2)CC12CNC2.O=C(O)C(F)(F)F.
What is the InChIKey of 6-phenyl-2-azaspiro[3.3]hept-6-ene;2,2,2-trifluoroacetic acid?
The InChIKey is FXEPMCVZPJUYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N.C2HF3O2/c1-2-4-10(5-3-1)11-6-12(7-11)8-13-9-12;3-2(4,5)1(6)7/h1-6,13H,7-9H2;(H,6,7).
What are the key properties of 6-phenyl-2-azaspiro[3.3]hept-6-ene;2,2,2-trifluoroacetic acid?
6-phenyl-2-azaspiro[3.3]hept-6-ene;2,2,2-trifluoroacetic acid has a molecular weight of 285.26 g/mol, XLogP of 2.70, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-2-azaspiro[3.3]hept-6-ene;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146220544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).